MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02604744

Type: Neutral
Formula: C₁₈H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1c2ncc(C(O)=O)c(N(C)C3CCN(CC3)C)c2ccc1

InChI:

InChI=1/C18H20F3N3O2/c1-23-8-6-11(7-9-23)24(2)16-12-4-3-5-14(18(19,20)21)15(12)22-10-13(16)17(25)26/h3-5,10-11H,6-9H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.423 kcal/mol

Physical Properties
Molecular Weight: 367.371 g/mol	logS: -3.37705	SlogP: 3.7937	Reactive groups: 0

Topological Properties
Globularity: 0.169004	Sterimol/B1: 2.60603	Sterimol/B2: 3.10175	Sterimol/B3: 5.80646
Sterimol/B4: 8.2265	Sterimol/L: 14.48

Surface and Volume Properties
Accessible surface: 548.383	Positive charged surface: 367.568	Negative charged surface: 179.16	Volume: 316
Hydrophobic surface: 354.881	Hydrophilic surface: 193.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.